methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate

• ChemBase ID: 813827
• Molecular Formular: C16H23BO4
• Molecular Mass: 290.16242
• Monoisotopic Mass: 290.16893962
• SMILES: c1(C(=O)OC)ccc(cc1)CCB1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)11-10-12-6-8-13(9-7-12)14(18)19-5/h6-9H,10-11H2,1-5H3
• InChIKey: YUIVWVVZHDHOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
• IUPAC Traditional name: methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
• Synonyms: methyl 4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl)benzoate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4
• LogD (pH = 7.4): 4.4
• Log P: 4.4
• Molar Refractivity: 77.3404 cm^3
• Polarizability: 32.041092 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%